(4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 771253
• 分子式: C14H24N4O4S2
• 平均质量: 376.49476
• 单一同位素质量: 376.12389727
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S2/c1-4-17-11(2)12(7-15-17)8-16-5-6-18(23(3,19)20)14-10-24(21,22)9-13(14)16/h7,13-14H,4-6,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: WVDSQCSKRIBFED-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7686812
• LogD (pH = 7.4): -1.752396
• Log P: -1.7521844
• 摩尔折射率: 102.2669 cm^3
• 极化性: 36.90575 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -1.92
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3